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PUBCHEM-ZINC03135735

 MMsINC code: MMs02999804
Type: Neutral
Formula: C11H10BrNO3
SMILES:   Brc1ccc(NC(=O)C2CC2C(O)=O)cc1
InChI:   InChI=1/C11H10BrNO3/c12-6-1-3-7(4-2-6)13-10(14)8-5-9(8)11(15)16/h1-4,8-9H,5H2,(H,13,14)(H,15,16)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=38.9957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.109 g/mol  logS: -2.53677  SlogP: 2.1083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830167  Sterimol/B1: 2.38753  Sterimol/B2: 3.24103  Sterimol/B3: 3.25887
  Sterimol/B4: 5.58666  Sterimol/L: 13.6775 
 
 Surface and Volume Properties
  Accessible surface: 444.912  Positive charged surface: 208.71  Negative charged surface: 236.202  Volume: 219.125
  Hydrophobic surface: 309.363  Hydrophilic surface: 135.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02999805
PUBCHEM-ZINC03135735